N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide

C17H13N5O3 — CID 3834521

IUPACN-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O3/c1-2-17(23)21-14-6-4-3-5-13(14)20-15-7-11(9-18)12(10-19)8-16(15)22(24)25/h3-8,20H,2H2,1H3,(H,21,23)
InChIKeyXNRWALKBNUFRBZ-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.43
Rot. Bonds5

About N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide

N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide (PubChem CID 3834521) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide
PubChem CID3834521
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC NameN-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O3/c1-2-17(23)21-14-6-4-3-5-13(14)20-15-7-11(9-18)12(10-19)8-16(15)22(24)25/h3-8,20H,2H2,1H3,(H,21,23)
InChIKeyXNRWALKBNUFRBZ-UHFFFAOYSA-N
XLogP3.43
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide?
The IUPAC name of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide (CID 3834521) is N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide.
What is the SMILES notation for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide?
The canonical SMILES for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide is CCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide?
The InChIKey is XNRWALKBNUFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-2-17(23)21-14-6-4-3-5-13(14)20-15-7-11(9-18)12(10-19)8-16(15)22(24)25/h3-8,20H,2H2,1H3,(H,21,23).
What are the key properties of N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide?
N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide has a molecular weight of 335.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dicyano-2-nitroanilino)phenyl]propanamide is sourced from PubChem (CID 3834521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).